UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-phenyl-5-(4-pyridylmethyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-3-phenyl-5-(4-pyridylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 9.24 -11.56 1 5 0 62 372.453 4 ↓
Lo Low (pH 4.5-6) 3.02 9.7 -41.49 2 5 1 63 373.461 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-phenyl-5-(4-pyridylmethyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-3-phenyl-5-(4-pyridylmethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 8.87 -12.19 1 5 0 62 372.453 4 ↓
Lo Low (pH 4.5-6) 3.02 9.33 -39.34 2 5 1 63 373.461 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-chlorophenyl)-5-(4-pyridylmethyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-3-(4-chlorophenyl)-5-(4-pyr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.70 9.08 -10.8 1 5 0 62 406.898 4 ↓
Lo Low (pH 4.5-6) 3.70 9.53 -39.55 2 5 1 63 407.906 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-chlorophenyl)-5-(4-pyridylmethyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-3-(4-chlorophenyl)-5-(4-pyr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.70 10.07 -11.41 1 5 0 62 406.898 4 ↓
Lo Low (pH 4.5-6) 3.70 10.52 -44.5 2 5 1 63 407.906 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4S)-3-(4-methoxyphenyl)-5-(4-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 8.54 -11.79 1 6 0 71 402.479 5 ↓
Lo Low (pH 4.5-6) 3.08 9 -41.96 2 6 1 72 403.487 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-3-(4-methoxyphenyl)-5-(4-pyridylmethyl)-4-(2-thienyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one (4R)-3-(4-methoxyphenyl)-5-(4-py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 8.17 -12.67 1 6 0 71 402.479 5 ↓
Lo Low (pH 4.5-6) 3.08 8.63 -39.93 2 6 1 72 403.487 5 ↓

Parameters Provided:

ring.id = 20752
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 20752 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20752&filter.purchasability=annotated

Embed Link to Results